(2R,3R,6R)-3-(3-methoxyphenyl)-5-(5-propyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 568119
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(c2nc(on2)CCC)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: CCCc1onc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C21H28N4O2/c1-3-5-18-22-21(23-27-18)25-13-17(15-6-4-7-16(12-15)26-2)20-19(25)14-8-10-24(20)11-9-14/h4,6-7,12,14,17,19-20H,3,5,8-11,13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: KELOPZYNGHBPEU-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(5-propyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(5-propyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9557829
• LogD (pH = 7.4): 2.7258608
• Log P: 3.4855778
• 摩尔折射率: 106.2288 cm^3
• 极化性: 39.965767 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.29
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5